Found 96 results

Search term: MF = 'C_{23}H_{25}NO_{2}S_{2}'
ChemSpider 2D Image | 4-Methyl-N-{(2R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenyl-2-propanyl}benzenesulfinamide | C23H25NO2S2

4-Methyl-N-{(2R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenyl-2-propanyl}benzenesulfinamide

  • Molecular FormulaC23H25NO2S2
  • Average mass411.580 Da
  • Monoisotopic mass411.132660 Da
  • ChemSpider ID9604698

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-Methyl-N-{(2R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenyl-2-propanyl}benzenesulfinamide [ACD/IUPAC Name]
4-Méthyl-N-{(2R)-1-[(R)-(4-méthylphényl)sulfinyl]-2-phényl-2-propanyl}benzènesulfinamide [French] [ACD/IUPAC Name]
4-Methyl-N-{(2R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenyl-2-propanyl}benzolsulfinamid [German] [ACD/IUPAC Name]
Benzenesulfinamide, 4-methyl-N-[(1R)-1-methyl-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 629.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 334.2±34.3 °C
Index of Refraction: 1.681
Molar Refractivity: 120.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 423.90
ACD/KOC (pH 5.5): 2643.60
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 422.41
ACD/KOC (pH 7.4): 2634.30
Polar Surface Area: 85 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 318.9±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-012  (Modified Grain method)
    Subcooled liquid VP: 4.2E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.8423
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.734 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.087E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -15.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6051
   Biowin2 (Non-Linear Model)     :   0.1672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9498  (months      )
   Biowin4 (Primary Survey Model) :   2.9683  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2051
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3177
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.6E-008 Pa (4.2E-010 mm Hg)
  Log Koa (Koawin est  ): 19.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.6 
       Octanol/air (Koa) model:  9.64E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.8724 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.437E+005
      Log Koc:  5.809 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.446 (BCF = 279)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.549E+014  hours   (6.453E+012 days)
    Half-Life from Model Lake : 1.689E+015  hours   (7.039E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.24e-007       3.38         1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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